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Chemical ID: 5174407
Chemical ID:
5174407
Name [?]:
None
SMILES [?]:
c1cc(oc1)c2cc3nc4c(c(n3n2)O)SCC4
InChi [?]:
InChI=1/C12H9N3O2S/c16-12-11-7(3-5-18-11)13-10-6-8(14-15(10)12)9-2-1-4-17-9/h1-2,4,6,16H,3,5H2
InChi Info:
AuxInfo=1/0/N:1,2,18,5,17,7,10,6,3,8,11,12,9,14,13,15,4,16/rA:18nCCCOCCCCNCCCNNOSCC/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;d9;s10;d11;s8s12;d6s13;s12;s11;s16;s10s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9N3O2S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.41843 |
Area: | 421.887 |
Solvation: | -3.12874 |
Coulombic: | -34.7486 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 259.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 1.31 |
LogP (Chemaxon): | 2.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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